3-(4-nitrophenyl)-1-phenylprop-2-en-1-one

• ChemBase ID: 83778
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: [N+](=O)(c1ccc(cc1)/C=C/C(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H
• InChIKey: WDZGGAFMGIOIQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1-phenylprop-2-en-1-one; (2E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: 3-(4-nitrophenyl)-1-phenylprop-2-en-1-one; (2E)-3-(4-nitrophenyl)-1-phenylprop-2-en-1-one
• Synonyms: 2-(4-Nitrobenzylidene)acetophenone; trans-4-Nitrochalcone; 4-Nitrochalcone; 4-硝基查尔酮; 4-硝基查耳酮

Database IDs

• CAS Number: 1222-98-6
• EC Number: 214-949-5
• MDL Number: MFCD00007382
• Beilstein Number: 400543
• PubChem SID: 24849682; 162070895
• PubChem CID: 5377323

CALCULATED PROPERTIES

• Acid pKa: 16.330858
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8303094
• LogD (pH = 7.4): 3.8303094
• Log P: 3.8303094
• Molar Refractivity: 73.1975 cm^3
• Polarizability: 27.182713 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160 °C(lit.); 162-166°C; 164-165°C

Safety Information

• Storage Warning: Irritant
• RTECS: FL7075500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: O2NC6H4CH=CHCOC6H5

DETAILS

Sigma Aldrich - 157481

Packaging
25 g in glass bottle